CID 3376440

339322-17-7

Structural Information

Molecular Formula
C27H28BrN3O4
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=C(C=C3)Br)N)C#N)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)C1)C
InChI
InChI=1S/C27H28BrN3O4/c1-27(2)12-19-24(20(32)13-27)23(15-10-21(33-3)25(35-5)22(11-15)34-4)18(14-29)26(30)31(19)17-8-6-16(28)7-9-17/h6-11,23H,12-13,30H2,1-5H3
InChIKey
LFGVKYWNZAPQAR-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.12634 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.13362 217.0
[M+Na]+ 560.11556 221.9
[M+NH4]+ 555.16016 218.0
[M+K]+ 576.08950 215.5
[M-H]- 536.11906 214.4
[M+Na-2H]- 558.10101 217.5
[M]+ 537.12579 215.5
[M]- 537.12689 215.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.